NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
610639 |
2n9g   |
25905 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n9g
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 46
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.406
_Stereo_assign_list.Total_e_high_states 26.951
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 5 GLU QG 38 no 65.0 100.0 0.128 0.128 0.000 2 0 no 0.000 0 0
1 10 PHE QB 46 no 25.0 100.0 0.077 0.077 0.000 1 0 no 0.005 0 0
1 11 ASN QB 10 no 80.0 99.3 0.014 0.014 0.000 6 1 no 0.035 0 0
1 14 GLY QA 2 no 100.0 99.9 0.733 0.734 0.001 9 1 no 0.049 0 0
1 15 CYS QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 LEU QB 17 no 100.0 100.0 0.220 0.220 0.000 5 0 no 0.005 0 0
1 21 ARG QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LEU QB 27 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.077 0 0
1 25 LEU QD 33 no 100.0 89.3 0.038 0.043 0.005 3 0 no 0.115 0 0
1 28 LEU QD 9 no 100.0 99.9 7.389 7.393 0.004 6 0 no 0.194 0 0
1 31 PHE QB 45 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 HIS QB 8 no 95.0 83.1 0.004 0.005 0.001 6 0 no 0.106 0 0
1 34 PRO QB 32 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 36 SER QB 44 no 20.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 41 PRO QB 18 no 100.0 99.9 2.186 2.187 0.001 5 1 no 0.077 0 0
1 42 ASP QB 39 no 100.0 99.9 2.071 2.073 0.001 2 1 no 0.077 0 0
1 44 HIS QB 26 no 100.0 100.0 0.764 0.764 0.000 4 0 no 0.001 0 0
1 48 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 ARG QB 31 no 100.0 98.6 0.108 0.110 0.002 3 0 no 0.176 0 0
1 58 ASP QB 4 no 100.0 100.0 0.423 0.423 0.000 7 0 no 0.007 0 0
1 61 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 65 TYR QB 7 no 100.0 84.0 0.001 0.001 0.000 6 0 no 0.160 0 0
1 71 VAL QG 1 no 95.0 41.3 0.253 0.613 0.360 14 2 yes 1.187 1 12
1 73 ASN QB 16 no 25.0 94.8 0.021 0.022 0.001 5 0 no 0.055 0 0
1 74 ASP QB 24 no 10.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 VAL QG 23 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 78 MET QB 42 no 25.0 99.9 0.047 0.047 0.000 1 0 no 0.034 0 0
1 81 ASN QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 LEU QB 15 no 70.0 100.0 0.586 0.586 0.000 5 0 no 0.048 0 0
1 83 LEU QD 30 no 90.0 99.9 0.691 0.691 0.001 3 0 no 0.073 0 0
1 84 GLU QG 35 no 100.0 99.4 0.835 0.840 0.005 2 0 no 0.101 0 0
1 85 TYR QB 6 no 95.0 100.0 1.494 1.494 0.000 6 0 no 0.058 0 0
1 93 TYR QB 14 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.001 0 0
1 95 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 GLU QG 41 no 75.0 100.0 1.201 1.202 0.000 1 0 no 0.039 0 0
1 99 PHE QB 13 no 100.0 100.0 0.635 0.635 0.000 5 0 no 0.000 0 0
1 100 ARG QB 12 no 5.0 98.8 0.001 0.001 0.000 5 0 no 0.015 0 0
1 103 TYR QB 20 no 85.0 100.0 0.160 0.161 0.000 4 0 no 0.030 0 0
1 104 LEU QB 11 no 100.0 100.0 2.238 2.239 0.001 5 0 no 0.051 0 0
1 104 LEU QD 3 no 100.0 99.4 3.065 3.085 0.020 7 0 no 0.542 0 1
1 105 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 LEU QB 5 no 100.0 100.0 0.549 0.549 0.000 6 0 no 0.020 0 0
1 109 GLN QG 19 no 95.0 99.6 0.608 0.610 0.003 4 0 no 0.137 0 0
1 110 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 111 GLY QA 29 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
stop_
save_
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